Phosalone_CONF325_octanol

Title:	Phosalone_CONF325_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381378
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H15ClNO4PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Phosalone_CONF325_octanol
Cl	4.734762	0.783565	-2.740466
S	-0.857178	-1.753140	1.174290
S	-3.140434	0.789936	1.338017
P	-2.231745	-0.475309	0.220953
O	1.408755	2.422906	0.813224
O	-3.103659	-1.578479	-0.537685
O	-1.435584	0.229522	-0.968020
O	-0.097596	2.345311	2.480654
N	0.767586	0.427336	1.494368
C	1.714615	0.228075	0.502768
C	0.062147	-0.579430	2.225884
C	2.093520	1.495816	0.091522
C	0.595369	1.773535	1.689519
C	2.277354	-0.894251	-0.067243
C	3.020207	1.725903	-0.893096
C	3.215870	-0.695378	-1.076962
C	3.570721	0.586200	-1.474245
C	-4.376640	-2.056312	-0.055948
C	-0.800682	-0.514715	-2.032612
C	-4.235903	-3.046117	1.072972
C	-0.048942	0.454337	-2.905598
H	0.754955	-1.200521	2.796372
H	-0.617431	-0.096616	2.924934
H	2.012197	-1.896609	0.236710
H	3.295295	2.725495	-1.200265
H	3.670915	-1.554330	-1.550460
H	-4.992443	-1.205373	0.240991
H	-4.841999	-2.520476	-0.924076
H	-0.123382	-1.258564	-1.606365
H	-1.563502	-1.039565	-2.610093
H	-5.223621	-3.440195	1.316093
H	-3.601186	-3.888083	0.795772
H	-3.834859	-2.586871	1.976786
H	0.715092	0.995315	-2.348299
H	0.448730	-0.100832	-3.701198
H	-0.718361	1.178123	-3.371387

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.731260
S2	P4	2.105027
S2	C11	1.824446
S3	P4	1.916871
P4	O7	1.595091
P4	O6	1.597733
O5	C12	1.359872
O5	C13	1.360578
O6	C18	1.442524
O7	C19	1.445803
O8	C13	1.197089
N9	C13	1.371129
N9	C10	1.385583
N9	C11	1.430503
C10	C14	1.378841
C10	C12	1.385590
C11	H22	1.091418
C11	H23	1.087937
C12	C15	1.371554
C14	H24	1.080471
C14	C16	1.392801
C15	C17	1.392739
C15	H25	1.081300
C16	H26	1.081233
C16	C17	1.387874
C18	H27	1.091551
C18	H28	1.088877
C18	C20	1.507973
C19	C21	1.505417
C19	H30	1.091259
C19	H29	1.092581
C20	H32	1.090235
C20	H33	1.090240
C20	H31	1.090868
C21	H34	1.089489
C21	H35	1.090353
C21	H36	1.090389

Solvation input


CPCM Dielectric	-0.03123794Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2420.16237900	Eh
Nuclear Repulsion	2483.07685919	Eh
Electronic Energy	-4903.23923818	Eh
One Electron Energy	-8271.82478492	Eh
Two Electron Energy	3368.58554674	Eh
Potential Energy	-4834.12820452	Eh
Kinetic Energy	2413.96582552	Eh
Virial Ratio	2.00256696
Dispersion correction	-0.022799704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.00680	18.72141	0.71460
y	-15.72885	12.50282	-3.22603
z	-3.06954	1.95763	-1.11191
μ [Debye]			8.86147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2420.162379	Eh
Final Single Point Energy	-2420.1851787
CPCM Dielectric	-0.03123794	Eh
Nuclear Repulsion	2483.07685919	Eh
Dispersion correction	-0.022799704	Eh

Report data

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